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38 #ifndef INTEGRALS_GENERAL_HEADER
39 #define INTEGRALS_GENERAL_HEADER
44 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
45 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
47 #if BASIS_FUNC_POLY_MAX_DEGREE<6
Treal template_blas_pow(Treal x, Treal y)
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition: integrals_general.cc:60
int noOfSimplePrimitives
Definition: basisinfo.h:93
Treal template_blas_sqrt(Treal x)
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
double ergo_real
Definition: realtype.h:69
Code for Boys function evaluation.
Treal template_blas_exp(Treal x)
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
Treal template_blas_fabs(Treal x)
#define K_MAX_DIM
Definition: integrals_general.cc:56
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
#define pi
Definition: pi.h:57
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
int simplePrimitiveIndex
Definition: basisinfo.h:94
ergo_real a1
Definition: integrals_general.h:55
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:48
int get_product_simple_prims(const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
Treal template_blas_log(Treal x)
Definition: basisinfo.h:85
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
#define LOG_AREA_INTEGRALS
Definition: output.h:60
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition: integrals_general.cc:60
int get_product_simple_prims(const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct &basisInfo)
Computes an estimate for the largest absolute value that any basis function takes.
Definition: integrals_general.cc:378
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
ergo_real a0
Definition: integrals_general.h:54
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
Definition: integrals_general.h:53
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct &basisInfo)
Computes an estimate for the largest absolute value that any basis function takes.
Definition: integrals_general.cc:378
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
Functionality for writing output messages to a text file.